6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H20ClN3O3 — CID 135862632

About 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862632) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862632
• Molecular Formula: C20H20ClN3O3
• Molecular Weight: 385.85 g/mol
• Exact Mass: 385.12
• IUPAC Name: 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2
• InChI: InChI=1S/C20H20ClN3O3/c1-11(2)18-22-15-7-8-24(9-13(15)19(25)23-18)10-14-17(21)12-5-3-4-6-16(12)27-20(14)26/h3-6,11H,7-10H2,1-2H3,(H,22,23,25)
• InChIKey: RORDCWLCCRMYNR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.85
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862632) is 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3ccccc3oc1=O)CC2.

What is the InChIKey of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is RORDCWLCCRMYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-11(2)18-22-15-7-8-24(9-13(15)19(25)23-18)10-14-17(21)12-5-3-4-6-16(12)27-20(14)26/h3-6,11H,7-10H2,1-2H3,(H,22,23,25).

What are the key properties of 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 385.85 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).